REMARK Name = BDB019962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.147 -0.317 0.836 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.455 0.896 0.205 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.729 1.472 0.336 0.00 0.00 -0.012 A ATOM 4 C LIG 1 -2.683 0.804 1.123 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.382 -0.400 1.782 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.105 -0.957 1.627 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.058 2.738 -0.341 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -2.495 3.884 0.339 0.00 0.00 +0.228 A ATOM 9 N LIG 1 -2.791 5.061 -0.264 0.00 0.00 -0.221 NA ATOM 10 C LIG 1 -2.678 5.108 -1.607 0.00 0.00 +0.114 A ATOM 11 C LIG 1 -2.269 4.038 -2.380 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -1.956 2.843 -1.737 0.00 0.00 +0.015 A BRANCH 8 13 ATOM 13 O LIG 1 -2.550 3.833 1.713 0.00 0.00 -0.416 OA BRANCH 13 14 ATOM 14 C LIG 1 -3.440 4.795 2.239 0.00 0.00 +0.542 C ATOM 15 F LIG 1 -3.345 4.715 3.595 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -4.712 4.425 1.936 0.00 0.00 -0.166 F ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.793 -0.816 -0.527 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.289 -0.403 -1.296 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.199 -0.933 0.709 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.700 -1.520 1.659 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.130 -1.313 -0.787 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 7.759 -0.011 0.758 0.00 0.00 +0.047 C ATOM 23 C LIG 1 6.430 0.375 0.184 0.00 0.00 -0.015 A ATOM 24 C LIG 1 6.185 1.692 -0.205 0.00 0.00 +0.126 A ATOM 25 F LIG 1 7.136 2.624 -0.045 0.00 0.00 -0.205 F ATOM 26 C LIG 1 4.967 2.065 -0.760 0.00 0.00 +0.039 A ATOM 27 C LIG 1 3.969 1.109 -0.946 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.183 -0.232 -0.582 0.00 0.00 -0.027 A ATOM 29 C LIG 1 5.427 -0.583 -0.020 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.132 -1.946 -2.160 0.00 0.00 +0.014 C ATOM 31 C LIG 1 4.292 -1.895 -3.131 0.00 0.00 +0.006 C ATOM 32 C LIG 1 3.021 -1.154 -3.444 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -3.427 -1.106 2.618 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 -4.236 -1.988 1.805 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -3.927 -3.332 1.586 0.00 0.00 +0.204 A ATOM 36 N LIG 1 -2.941 -3.988 2.081 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 -2.975 -4.949 1.743 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -4.934 -3.778 0.721 0.00 0.00 -0.320 N ATOM 39 C LIG 1 -5.049 -5.121 0.212 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -5.802 -2.731 0.438 0.00 0.00 +0.106 A ATOM 41 C LIG 1 -5.377 -1.643 1.094 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9